First Principles Study on Li-doped and Li,O-codoped AlN
Journal Title: Materials Science-Medžiagotyra - Year 2019, Vol 25, Issue 1
Abstract
This paper focuses on the detailed investigation of the structural and electronic properties of wurtzite AlN crystals doped by Li with and without oxygen with the first principles calculation. All the calculations have exhibited significant structural distortions. Compared with the monoclinic doping, the oxygen codoping has improved the structure deformation and lowered the formation energy of Li dopants. The calculated electronic density of states (DOS) reveals that all doping configurations still preserve semiconductor characteristics. The states around the valence band maximum cross the Fermi level, which implies p-type doping. The induced extra levels are extremely localized and flat in Li-doped AlN while much more delocalized in oxygen codoped models. The mono-doping of Li is in general energetically unfavorable while the codoping improves the formation and makes the intercalation of Li more stable in AlN. According to the results, the codoping configuration of Li with O in AlN has provided a useful way of modifying the corresponding properties.
Authors and Affiliations
Honglei WU, Zuoyan QIN, Zheng YAN, Zhenhua SUN, Baikui LI, Ruisheng ZHENG
Keywords
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- EP ID EP452512
- DOI 10.5755/j01.ms.25.1.19138
- Views 52
- Downloads 0
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